2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)

C79H54N18O37S11 — CID 162016467

About 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide) (PubChem CID 162016467) has the molecular formula C79H54N18O37S11 and a molecular weight of 2200.13 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)
• PubChem CID: 162016467
• Molecular Formula: C79H54N18O37S11
• Molecular Weight: 2200.13 g/mol
• Exact Mass: 2197.98
• IUPAC Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)
• SMILES: Cc1cc(-n2n3c4ccc5cc(S(=O)(=O)O)ccc5c4n23)ccc1/N=N/c1ccc(C=Cc2ccc(-n3n4c5ccc6ccccc6c5n34)cc2S(=O)(=O)O)cc1.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C41H28N8O6S2.C38H26N10O19S5.4O3S/c1-25-22-31(44-46-38-21-12-29-23-33(56(50,51)52)17-18-35(29)41(38)49(44)46)16-19-36(25)43-42-30-13-7-26(8-14-30)6-9-28-10-15-32(24-39(28)57(53,54)55)45-47-37-20-11-27-4-2-3-5-34(27)40(37)48(45)47;39-34-29(17-30(69(56,57)58)24-11-13-27(37(50)33(24)34)44-43-26-12-7-21(48(51)52)15-31(26)70(59,60)61)46-45-28-14-10-23-25(38(28)72(65,66)67)16-32(71(62,63)64)35(36(23)49)47-42-19-3-1-18(2-4-19)40-41-20-5-8-22(9-6-20)68(53,54)55;4*1-4(2)3/h2-24H,1H3,(H,50,51,52)(H,53,54,55);1-17,49-50H,39H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;/b9-6?,43-42+;41-40+,44-43+,46-45+,47-42+
• InChIKey: YUEBMEKFEWHVHK-HFTNGBKLSA-N
• XLogP: 13.62
• TPSA: 846.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 47
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.13
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)?

The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide) (CID 162016467) is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide).

What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)?

The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide) is Cc1cc(-n2n3c4ccc5cc(S(=O)(=O)O)ccc5c4n23)ccc1/N=N/c1ccc(C=Cc2ccc(-n3n4c5ccc6ccccc6c5n34)cc2S(=O)(=O)O)cc1.Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)?

The InChIKey is YUEBMEKFEWHVHK-HFTNGBKLSA-N. The full InChI is InChI=1S/C41H28N8O6S2.C38H26N10O19S5.4O3S/c1-25-22-31(44-46-38-21-12-29-23-33(56(50,51)52)17-18-35(29)41(38)49(44)46)16-19-36(25)43-42-30-13-7-26(8-14-30)6-9-28-10-15-32(24-39(28)57(53,54)55)45-47-37-20-11-27-4-2-3-5-34(27)40(37)48(45)47;39-34-29(17-30(69(56,57)58)24-11-13-27(37(50)33(24)34)44-43-26-12-7-21(48(51)52)15-31(26)70(59,60)61)46-45-28-14-10-23-25(38(28)72(65,66)67)16-32(71(62,63)64)35(36(23)49)47-42-19-3-1-18(2-4-19)40-41-20-5-8-22(9-6-20)68(53,54)55;4*1-4(2)3/h2-24H,1H3,(H,50,51,52)(H,53,54,55);1-17,49-50H,39H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;/b9-6?,43-42+;41-40+,44-43+,46-45+,47-42+;;;;.

What are the key properties of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)?

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide) has a molecular weight of 2200.13 g/mol, XLogP of 13.62, 22 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide) is sourced from PubChem (CID 162016467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).